pretilachlor_CONF1451_octanol

Title:	pretilachlor_CONF1451_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366414
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1451_octanol
Cl	-2.753039	-2.361162	1.199515
O	3.374315	-0.119105	-1.031575
O	0.617830	-2.460205	1.552073
N	0.007520	-0.673681	0.310117
C	-0.857448	0.437368	0.074740
C	-1.735838	0.378532	-1.019134
C	-0.762937	1.578647	0.882507
C	1.169609	-0.800170	-0.560817
C	-1.810009	-0.837918	-1.908797
C	0.165930	1.683986	2.067566
C	2.346079	0.040444	-0.089513
C	-2.517996	1.495857	-1.291458
C	-1.566362	2.672746	0.569340
C	-0.180375	-1.572164	1.302680
C	-2.431762	2.635526	-0.508155
C	-3.200754	-1.157303	-2.440620
C	-0.551474	2.008799	3.375235
C	4.492059	0.705212	-0.786847
C	-1.472686	-1.478123	2.092551
C	5.498250	0.540501	-1.906764
C	4.960290	0.937924	-3.273942
H	1.456678	-1.849522	-0.626065
H	0.880581	-0.479685	-1.563003
H	-1.432445	-1.710065	-1.376117
H	-1.131258	-0.693756	-2.756136
H	0.741976	0.769211	2.199372
H	0.901050	2.467955	1.864421
H	2.049346	1.096022	-0.016383
H	2.669850	-0.278390	0.911274
H	-3.201924	1.484536	-2.130301
H	-1.502937	3.570072	1.172985
H	-3.042804	3.498196	-0.742021
H	-3.922560	-1.267512	-1.630589
H	-3.178503	-2.095601	-2.995822
H	-3.575572	-0.393716	-3.122165
H	-1.303102	1.257414	3.621646
H	-1.050777	2.977264	3.339888
H	0.162799	2.041145	4.198839
H	4.180877	1.758259	-0.718075
H	4.955446	0.448243	0.176046
H	-1.832959	-0.467816	2.257374
H	-1.338817	-1.972282	3.051570
H	6.364240	1.159041	-1.657084
H	5.857308	-0.492495	-1.927888
H	4.593242	1.966948	-3.272144
H	4.139906	0.295198	-3.594661
H	5.740055	0.871285	-4.034034

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.793481
O2	C11	1.403640
O2	C18	1.410228
O3	C14	1.219813
N4	C14	1.351946
N4	C8	1.457730
N4	C5	1.427586
C5	C6	1.404134
C5	C7	1.401406
C6	C12	1.390808
C6	C9	1.508891
C7	C13	1.393061
C7	C10	1.509389
C8	C11	1.520803
C8	H23	1.091157
C8	H22	1.089865
C9	H25	1.095203
C9	C16	1.522831
C9	H24	1.089469
C10	H26	1.089043
C10	H27	1.093744
C10	C17	1.526490
C11	H29	1.099117
C11	H28	1.098928
C12	C15	1.385585
C12	H30	1.082379
C13	H31	1.083330
C13	C15	1.382497
C14	C19	1.517500
C15	H32	1.082712
C16	H33	1.090550
C16	H34	1.090480
C16	H35	1.089980
C17	H37	1.090173
C17	H36	1.090982
C17	H38	1.090668
C18	C20	1.514518
C18	H39	1.100214
C18	H40	1.099056
C19	H42	1.087121
C19	H41	1.085211
C20	C21	1.522012
C20	H43	1.093101
C20	H44	1.093823
C21	H47	1.090969
C21	H45	1.092528
C21	H46	1.090407

Solvation input


CPCM Dielectric	-0.02679595Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99727325	Eh
Nuclear Repulsion	1933.40891076	Eh
Electronic Energy	-3262.40618401	Eh
One Electron Energy	-5657.92611992	Eh
Two Electron Energy	2395.51993592	Eh
Potential Energy	-2653.23324885	Eh
Kinetic Energy	1324.23597560	Eh
Virial Ratio	2.00359551
Dispersion correction	-0.025424975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.56947	-20.63366	-0.06420
y	16.89052	-14.39726	2.49326
z	-10.73532	10.75809	0.02277
μ [Debye]			6.33972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99727325	Eh
Final Single Point Energy	-1329.02269822
CPCM Dielectric	-0.02679595	Eh
Nuclear Repulsion	1933.40891076	Eh
Dispersion correction	-0.025424975	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License